dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate

C31H33ClFN5O6 — CID 22269914

About dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate

dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate (PubChem CID 22269914) has the molecular formula C31H33ClFN5O6 and a molecular weight of 626.09 g/mol. Its IUPAC name is dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate
• PubChem CID: 22269914
• Molecular Formula: C31H33ClFN5O6
• Molecular Weight: 626.09 g/mol
• Exact Mass: 625.21
• IUPAC Name: dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate
• SMILES: COC(=O)C1CCCC(C(=O)OC)N1C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
• InChI: InChI=1S/C31H33ClFN5O6/c1-42-30(40)25-5-3-6-26(31(41)43-2)38(25)12-4-7-28(39)37-24-14-20-23(15-27(24)44-16-18-8-9-18)34-17-35-29(20)36-19-10-11-22(33)21(32)13-19/h4,7,10-11,13-15,17-18,25-26H,3,5-6,8-9,12,16H2,1-2H3,(H,37,39)(H,34,35,36)/b7-4+
• InChIKey: POUPJVFKYXNKIN-QPJJXVBHSA-N
• XLogP: 5.02
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.09
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate?

The IUPAC name of dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate (CID 22269914) is dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate.

What is the SMILES notation for dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate?

The canonical SMILES for dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate is COC(=O)C1CCCC(C(=O)OC)N1C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1.

What is the InChIKey of dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate?

The InChIKey is POUPJVFKYXNKIN-QPJJXVBHSA-N. The full InChI is InChI=1S/C31H33ClFN5O6/c1-42-30(40)25-5-3-6-26(31(41)43-2)38(25)12-4-7-28(39)37-24-14-20-23(15-27(24)44-16-18-8-9-18)34-17-35-29(20)36-19-10-11-22(33)21(32)13-19/h4,7,10-11,13-15,17-18,25-26H,3,5-6,8-9,12,16H2,1-2H3,(H,37,39)(H,34,35,36)/b7-4+.

What are the key properties of dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate?

dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate has a molecular weight of 626.09 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidine-2,6-dicarboxylate is sourced from PubChem (CID 22269914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).